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Compound Detail

CHEMBL1970189

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Cc1n[nH]c2c1C(c1ccccc1Cl)C(C#N)=C(N)O2

Basic Information

ChEMBL ID CHEMBL1970189
Phase Preclinical
Structure Type MOL
InChI Key GPWYRDPTGJYJNL-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.7
MW (Da)
2.59
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11ClN4O
MW 286.72
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.95

Activity Summary

Ki 10 meas. best 7.7
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 7.7 7.7 19.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.7 5.7 1995.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.4 5.4 3981.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.2 5.2 6309.6 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.2 5.2 6309.6 1
LIM domain kinase 1
CHEMBL3836
Ki 5.1 5.1 7943.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.1 5.1 7943.3 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
30015075 10.1016/j.ejmech.2018.07.007 No relevant target 1

Data from ChEMBL 36 via Core Engine